GENERAL INFO

Title: 000299880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1152.97433689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3735 -1.7663 1.1551 3.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7849 -109.8477 -109.5203 5.0956 7.5028 0.2155

JOB |

Energies

Energy Value Units
SCF Done: -1152.97433380 Eh
Zero-point correction 0.261663 Eh
Thermal correction to Energy 0.278195 Eh
Thermal correction to Enthalpy 0.279139 Eh
Thermal correction to Gibbs Free Energy 0.214437 Eh
Sum of electronic and zero-point Energies -1152.712671 Eh
Sum of electronic and thermal Energies -1152.696139 Eh
Sum of electronic and thermal Enthalpies -1152.695195 Eh
Sum of electronic and thermal Free Energies -1152.759896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2594 -1.4752 -1.7444 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6221 -108.9323 -108.6219 -5.3173 6.8494 -0.6254

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